Inputs
List of inputs of EPW v5.8
Structure of the input data
title line
&inputepw
A a2f, adapt_ethrdg_plrn, ahc_nbnd, ahc_nbndskip, ahc_win_max, ahc_win_min, amass, asr_typ, assume_metal, a_gap0
B band_plot, bands_skipped, bfieldx, bfieldy, bfieldz, bnd_cum, broyden_beta, broyden_ndim
C cal_psir_plrn, carrier, conv_thr_iaxis, conv_thr_plrn, conv_thr_racon, conv_thr_raxis, cumulant
D degaussq, degaussw, delta_approx, delta_qsmear, delta_smear, dvscf_dir, do_CHBB
E efermi_read, eig_read, elecselfen, elecselfen_type, eliashberg, elph, emax_coulomb, emin_coulomb, ep_coupling, epbwrite, epbread, epexst, ephwrite, epmatkqread, eps_acustic, epsiHEG, eps_cut_ir, epw_memdist, epwread, epwwrite, etf_mem, ethrdg_plrn
F fermi_diff, fermi_energy, fermi_plot, fila2f, fildvscf, filirobj, filkf, filnscf_coul, filqf, filukk, filukq, fixsym, fsthick
G gap_edge, gb_scattering, gb_only, gb_size, griddens, gridsamp
I imag_read, init_ethrdg_plrn, init_k0_plrn, init_ntau_plrn, init_plrn, init_sigma_plrn, interp_Ank_plrn, interp_Bqu_plrn, int_mob, io_lvl_plrn, iterative_bte, iverbosity, ii_g, ii_scattering, ii_only, ii_lscreen, ii_partion, ii_charge, ii_n, ii_eda
L lacon, laniso, lifc, limag, lindabs, liso, longrange, lopt_w2b, lpade, lphase, lpolar, lreal, lscreen, lunif, loptabs, len_mesh, lwfpt
M max_memlt, meff, mob_maxiter, mp_mesh_k, mp_mesh_q, muc, muchem, meshnum
N nbndsub, ncarrier, nc, nel, nest_fn, nethrdg_plrn, ngaussw, niter_plrn, nk1, nk2, nk3, nkf1, nkf2, nqf3, nq1, nq2, nq3, nqf1, nqf2, nqf3, npade, nqsmear, nqstep, n_r, nsiter, nsmear, nstemp, nswi, nswc, nswfc, nw, nw_specfun, nq_init
O omegamax, omegamin, omegastep
P phonselfen, plselfen, plrn, positive_matsu, prefix, prtgkk, pwc
R rand_nq, rand_nk, rand_q, rand_k, restart, restart_filq, restart_plrn, restart_step
S scell_mat, scell_mat_plrn, scr_typ, scatread, scattering, scattering_serta, scattering_0rta, scissor, selecqread, smear_rpa, specfun_el, specfun_ph, specfun_pl, system_2d, shortrange, step_wf_grid_plrn, start_mesh
T temps, tc_linear, tc_linear_solver, type_plrn
V vme
W wannierize, wepexst, wmax, wmax_specfun, wmin, wmin_specfun, wscut, wsfc
/
—- If wannierize = .true. the following input variable apply
auto_projections, dis_froz_min, dis_froz_max, iprint, num_iter, proj, reduce_unk, scdm_entanglement, scdm_mu, scdm_proj, scdm_sigma, wannier_plot, wannier_plot_list, wannier_plot_radius, wannier_plot_scale, wannier_plot_supercell, wdata
—- If a file named quadrupole.fmt is present in the running directory, the code will use quadrupoles to perform the interpolation of the electron-phonon matrix elements and dynamical matrices. The structure of the file is as follow:
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 1 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
1 2 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
1 3 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
2 1 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
2 2 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
2 3 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
...
where XXXXXXXX have to be replaced by the value of the quadrupoles which can be obtained, for example, using the ABINIT software
a2f
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate Eliashberg spectral function, \(\alpha^2F(\omega)\), transport Eliashberg spectral function \(\alpha^2 F_{\rm tr}(\omega)\), and phonon density of states \(F(\omega)\). Only allowed in the case of phonselfen = .true.
|
ahc_nbnd
Type |
INTEGER
|
Description |
Number of bands included in the electron self-energy calculation based on the Allen-Heine-Cardona theory. Must be the same as in the input file for the previous ph.x calculation with electron_phonon = ‘ahc’. Use only if lwfpt = .true.
|
ahc_nbndskip
Type |
INTEGER
|
Description |
Number of low-lying bands excluded in the electron self-energy calculation based on the Allen-Heine-Cardona theory. Must be the same as in the input file for the previous ph.x calculation with electron_phonon = ‘ahc’.
|
ahc_win_max
Type |
REAL
|
Description |
The energy upper bound of active-space window for the electron self-energy, expressed in eV. This energy must be below the dis_froz_max.
|
ahc_win_min
Type |
REAL
|
Description |
The energy lower bound of active-space window for the electron self-energy, expressed in eV. This energy must be above the dis_froz_min, dis_froz_max.
|
amass(:)
Variable |
amass(i), i=1,ntyp
|
Type |
REAL
|
Default |
0.0
|
Description |
Atomic mass [amu] of each atomic type. If not specified, masses are read from data file.
|
asr_typ
Type |
CHARACTER
|
Default |
‘simple’
|
Description |
Kind of acoustic sum rule that can be imposed in real space. Possible ASR are ‘simple’, ‘crystal’, ‘one-dim’ and ‘zero-dim’.
|
assume_metal
Type |
LOGICAL
|
Default |
.false.
|
Description |
Assume we have a metal. This flag should only be activated in the context of transport (conductivity or resistivity) calculations. In that case use a Fermi-Dirac distribution.
|
a_gap0
Type |
REAL
|
Default |
1.0d0
|
Description |
Set the shape of initial guess of gap function.
a_gap0 = negative, use a step function.
a_gap0 = 0.0, use an initial guess with no frequency dependence.
a_gap0 > 10^-8, use the Lorentzian: f(iw) = gap0 / (1 + a_gap0 * (iw / wsphmax)**2).
|
band_plot
Type |
LOGICAL
|
Default |
.false.
|
Description |
bands_skipped
Type |
CHARACTER
|
Default |
'' |
Description |
List of bands to exclude from the wannierization, where the number of excluded bands should be smaller or equal to nbndskip. For example,
bands_skipped = 'exclude_bands = 1:5' means the first 5 bands are excluded from the wannierization. |
bfieldx, bfieldy, bfieldz
Type |
REAL
|
Default |
0.0
|
Description |
The magnetic field in the x, y and z Cartesian directions in [Tesla].
|
bnd_cum
Type |
INTEGER
|
Default |
1
|
Description |
Band index for which the cumulant calculation is done. For more than one band, you need to perform multiple calculation and add the results together.
|
broyden_beta
Type |
REAL
|
Default |
0.7
|
Description |
Mixing factor for Broyden mixing scheme.
|
broyden_ndim
Type |
INTEGER
|
Default |
8
|
Description |
Number of iterations used in the Broyden mixing scheme.
|
carrier
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it computes the intrinsic electron or hole mobility such that the carrier concentration is given by ncarrier.
|
conv_thr_iaxis
Type |
REAL
|
Default |
1.d-05
|
Description |
Convergence threshold for iterative solution of imaginary-axis Eliashberg equations.
|
conv_thr_racon
Type |
REAL
|
Default |
5.d-05
|
Description |
Convergence threshold for iterative solution of the analytic continuation of Eliashberg equations from imaginary- to real-axis.
|
conv_thr_raxis
Type |
REAL
|
Default |
5.d-04
|
Description |
Convergence threshold for iterative solution of real-axis Eliashberg equations.
|
cumulant
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. calculates the electron spectral function using the cumulant expansion method. Can be used as independent postprocessing by setting ep_coupling =.false.
|
degaussq
Type |
REAL
|
Default |
0.05
|
Description |
Smearing for sum over q in the e-ph coupling in [meV]
|
degaussw
Type |
REAL
|
Default |
0.025
|
Description |
Smearing in the energy-conserving delta functions in [eV]
|
delta_approx
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the double delta approximation is used to compute the phonon self-energy.
|
delta_qsmear
Type |
REAL
|
Default |
0.05
|
Description |
Change in the energy for each additional smearing in the a2f in [meV].
|
delta_smear
Type |
REAL
|
Default |
0.01
|
Description |
Change in the energy for each additional smearing in the phonon self-energy in [eV]
|
dvscf_dir
Type |
CHARACTER
|
Default |
‘./’
|
Description |
Directory where ‘prefix.[dvscf|dyn]_q??’ files are located.
|
do_CHBB
Type |
LOGICAL
|
Default |
.false.
|
Description |
Use CHBB theory for optical absorption calculation.
|
efermi_read
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the Fermi energy is read from the input file.
|
eig_read
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then read a set of eigenvalues from ksdata.fmt. Can be used to read GW (or other) eigenenergies. The code expect a file called “prefix.eig” to be read. One need to provide the same number of bands as in the nscf calculations and all k-points.
|
elecselfen
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the electron self-energy from the el-ph interaction
|
elecselfen_type
Type |
CHARACTER
|
Default |
‘nonadiabatic’
|
Description |
If ‘nonadiabatic’, compute the non-adiabatic electron self-energy (default). If ‘adiabatic’, compute the adiabatic electron self-energy. Only to be used in non-IR-active materials. See J. Chem. Phys. 143, 102813 (2015) for more information.
|
eliashberg
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the Eliashberg equations and/or calculate the Eliashberg spectral function.
1) if laniso =.true., the anisotropic Eliashberg equations are solved. This requires that .ephmat, .freq, .egnv, .ikmap files are read from the disk. The files are written when ephwrite =.true. in the input file (see ephwrite variable).
2) if liso =.true., the isotropic Eliashberg equations are solved. This requires that either (a) .ephmat, .freq, .egnv, .ikmap files (see ephwrite variable) or (b) isotropic Eliashberg spectral function file (see fila2f variable) are read from the disk.
3) if .not. laniso and .not. liso , the Eliashberg spectral function is calculated. This requires that .ephmat, .freq, .egnv, .ikmap files are read from the disk. The files are written when ephwrite =.true. in the input file (see ephwrite variable).
Note: To reuse .ephmat, .freq, .egnv, .ikmap files obtained in a previous run, one needs to set ep_coupling =.false., elph =.false., and ephwrite =.false. in the input file.
|
elph
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. calculate e-ph coefficients.
|
emax_coulomb
Type |
REAL
|
Default |
1.0d5
|
Description |
Upper bound of outer window. Only the bands lower than “emax_coulomb + efermi” are considered when icoulomb >= 1.
|
emin_coulomb
Type |
REAL
|
Default |
-1.0d5
|
Description |
Lower bound of outer window. Only the bands upper than “emin_coulomb + efermi” are considered when icoulomb >= 1.
|
ep_coupling
Type |
LOGICAL
|
Default |
.true.
|
Description |
If .true. run e-ph coupling calculation.
|
epbwrite, epbread
Type |
LOGICAL
|
Default |
.false.
|
Description |
If epbwrite = .true., the electron-phonon matrix elements in the coarse Bloch representation and relevant data (dyn matrices) are written to disk. If epbread = .true. the above quantities are read from the ‘prefix.epb’ files. Pool dependent files.
|
epexst
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then prefix.epmatwp files are already on disk (don’t recalculate). This is a debugging parameter.
|
ephwrite
Type |
LOGICAL
|
Default |
.false.
|
Description |
Writes 4 files (in prefix.ephmat directory) that are required when solving the Eliashberg equations. ‘ephmatXX’ (XX: pool dependent files) files with e-ph matrix elements within the Fermi window (fsthick) on fine k and q meshes on the disk, ‘freq’ file contains the phonon frequencies, ‘egnv’ file contains the eigenvalues within the Fermi window, and ‘ikmap’ file contains the index of the k-point on the irreducible grid within the Fermi window. These files are required to solve the Eliashberg equations when eliashberg = .true.. The files can be reused for subsequent evaluations of the Eliashberg equations at different temperatures. ephwrite doesn’t work with random k- or q-meshes and requires nkf1,nkf2,nkf3 to be multiple of nqf1,nqf2,nqf3.
|
epmatkqread
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. restart an IBTE calculation from scattering written to files.
|
eps_acustic
Type |
REAL
|
Default |
5.d0
|
Description |
The lower boundary for the phonon frequency in el-ph and a2f calculations in [cm-1].
|
epsiHEG
Type |
REAL
|
Default |
0.25d0
|
Description |
Dielectric constant at zero doping for electron-plasmon.
|
eps_cut_ir
Type |
REAL
|
Default |
1.0d-5
|
Description |
A threshold to ignore negligibly small IR coefficients. Works only with gridsamp = 2.
|
epw_memdist
Type |
LOGICAL
|
Default |
.false.
|
Description |
Distribute electron-phonon coupling array among MPI processes, reducing memory usage in the interpolation step. Works only with etf_mem == 0.
|
epwread
Type |
LOGICAL
|
Default |
.false.
|
Description |
If epwread = .true., the electron-phonon matrix elements in the coarse Wannier representation are read from the ‘epwdata.fmt’ and ‘XX.epmatwpX’ files. Each pool reads the same file. It is used for a restart calculation and requires kmaps = .true. A prior calculation with epwwrite = .true is also required.
|
epwwrite
Type |
LOGICAL
|
Default |
.true.
|
Description |
If epwwrite = .true., the electron-phonon matrix elements in the coarse Wannier representation and relevant data (dyn matrices) are written to disk. Each pool reads the same file.
|
etf_mem
Type |
INTEGER
|
Default |
1
|
Description |
If etf_mem = 1, then all the fine Bloch-space el-ph matrix elements are stored in memory (faster). When etf_mem = 1, more IO (slower) but less memory is required. When etf_mem = 2, an additional loop is done on mode for the fine grid interpolation part. This reduces the memory further by a factor “nmodes”. The etf_mem = 3 is like etf_mem = 1 but the fine k-point grid is generated with points within the fsthick window using k-point symmetry (mp_mesh_k = .true. is needed) and the fine q-grid is generated on the fly. The option etf_mem = 3 is used for transport calculations with ultra dense fine momentum grids.
|
fbw
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the anisotropic FBW Migdal-Eliashberg equations.
|
fermi_diff
Type |
REAL
|
Default |
1.d0
|
Description |
Difference between Fermi energy and band edge (in eV). Only relevant when lscreen = .true.
|
fermi_energy
Type |
REAL
|
Default |
0.d0
|
Description |
Value of the Fermi energy read from the input file in [eV].
|
fermi_plot
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true., write Fermi surface files (in .cube format which can be plotted with VESTA) on nkf1, nkf2, nqf3.
|
fila2f
Type |
CHARACTER
|
Default |
'' |
Description |
Input file with isotropic Eliashberg spectral function. The file contains the Eliashberg spectral function as a function of frequency in [meV]. This file can only be used to calculate the isotropic Eliashberg equations. In this case
*.ephmat, *.freq, *.egnv, and *.ikmap files are not required. |
fildvscf
Type |
CHARACTER
|
Default |
'' |
Description |
Output file containing deltavscf (not used in calculation)
|
filirobj
Type |
CHARACTER
|
Default |
'' |
Description |
Input file with the objects of IR-basis. The file contains the IR basis functions and the corresponding sampling points.
See also EPW/irobjs/README.md located under the installation directory.
|
filkf
Type |
CHARACTER
|
Default |
‘./’
|
Description |
File which contains the fine k-mesh or the k-path of electronic states to be calculated for elinterp. Crystal coordinates.
|
filnscf_coul
Type |
CHARACTER
|
Default |
'' |
Description |
filqf
Type |
CHARACTER
|
Default |
‘./’
|
Description |
File which contains the fine q-mesh or the q-path of phonon states to be calculated for phinterp. Crystal coordinates.
|
filukk
Type |
CHARACTER
|
Default |
‘prefix.ukk’
|
Description |
The name of the file containing the rotation matrix U(k) which describes the MLWFs.
|
filukq
Type |
CHARACTER
|
Default |
‘prefix.ukq’
|
Description |
The name of the file containing the rotation matrix U(k+q) which describes the MLWFs.
|
fixsym
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. try to fix the symmetry-related issues.
|
fsthick
Type |
REAL
|
Default |
1.d10
|
Description |
Width of the Fermi surface window to take into account states in the self-energy delta functions in [eV]. Narrowing this value reduces the number of bands included in the selfenergy calculations.
|
gap_edge
Type |
REAL
|
Default |
0.d0
|
Description |
Initial guess for the superconducting gap edge if gap_edge .gt. 0.d0 in [eV]. Otherwise the initial guess for the gap is estimated based on the critical temperature found from the Allen-Dynes formula and BCS ratio (2*gap/T_c=3.52)
|
gb_scattering
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .TRUE. it calculates grain boundary scattering rate \(\tau_{n\bf{k}} = | \bf{v}_{n\bf{k}} | / L\),
where \(\bf{v}_{n\bf{k}}\) is band group velocity and \(L\) is grain size
|
gb_only
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .TRUE. it calculates only the grain-boundary-limitted mobility
|
gb_size
Type |
REAL
|
Default |
0.0d0
|
Description |
Grain size \(L\) in unit of nm
|
griddens
Type |
REAL
|
Default |
1.0d0
|
Description |
Measure of sparsity of the grid (larger values give denser mesh). Works only with gridsamp = 1.
|
gridsamp
Type |
INTEGER
|
Default |
0
|
Description |
Type of the Matsubara freq. sampling
gridsamp = -1 reads Matsubara frequencies from a file named matsu-freq.in
gridsamp = 0 generates uniform Matsubara frequency grid
gridsamp = 1 generates sparse Matsubara frequency grid
gridsamp = 2 read from file sparse-ir Matsubara frequencies from a file specified by filirobj
gridsamp = 3 generates uniform Matsubara frequency grid for FFT
If gridsamp = 2, the IR object file must be specified by filirobj. You can download some IR object files below.
See also EPW/irobjs/README.md located under the installation directory.
|
icoulomb
Type |
INTEGER
|
Default |
0
|
Description |
Specify the method for calculating the Coulomb contribution to the Eliashberg eqs. This flag only works when fbw = .true. and gridsamp = 2.
icoulomb = 0, consider only the contribution from the states within fsthick window
icoulomb = 1, consider the contribution from the states within and outside fsthick window
|
imag_read
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. read from file the superdconducting gap and renormalization function on the imaginary-axis at a temperature XX. The required file is ‘prefix.imag_aniso_XX’. The temperature should be specified as temps(1) =XX in the input file. This flag works if limag =.true. and laniso =.true., and can be used to:
(1) solve the Eliashberg equations on the real-axis with lpade =.true. or lacon =.true. starting from the imaginary-axis solutions at temperature XX;
(2) solve the Eliashberg equations on the imaginary-axis at temperatures grater than XX using as a starting point the gap estimated at temperature XX.
(3) write to file the superconducting gap on the Fermi surface in cube format at temperature XX. The output file is ‘prefix.imag_aniso_gap_XX_YY.cube’, where YY is the band number within the chosen energy window during the EPW calculation. The file is written if iverbosity =2.
|
int_mob
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. and carrier = .false. it compute the intrinsic mobility such that the electron carrier concentration and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. If the gap is too big, the number of carrier will be so small that the code will be unstable. If .true. and carrier = .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the electron and hole carrier concentration is ncarrier.
|
iterative_bte
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it compute the iterative Boltzmann Transport Equation (IBTE) intrinsic mobility such that the electron carrier concentration and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. If the gap is too big, the number of carrier will be so small that the code will be unstable. If .true. and carrier = .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the electron and hole carrier concentration is ncarrier. Also see mob_maxiter.
Note that the IBTE can only be solved on a homogeneous grid. You can use k-point symmetry to reduce the computational time with mp_mesh_k.
|
iverbosity
Type |
INTEGER
|
Default |
0
|
Description |
0 = short output
1 = verbose output.
2 = verbose output for the superconducting part only.
3 = verbose output for the electron-phonon part only [mode resolved linewidths etc..].
|
ii_g
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it calculates the ionized impurity matrix elements
|
ii_scattering
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it calculates the the carrier-ionized impurity scattering rate
|
ii_only
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it calculates only the ionized-impurity-limitted mobility
|
ii_lscreen
Type |
LOGICAL
|
Default |
.true.
|
Description |
If .true. it calculates and uses free-carrier screening of ii_g matrix elements, else calculations will
diverge with increasing density of k-point due to 1/(q^4) divergence for ionized impurity scattering rate
|
ii_partion
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it accounts for partial ionization
|
ii_charge
Type |
REAL
|
Default |
1.0
|
Description |
Charge of the ionized impurities in units of elementary charge
|
ii_n
Type |
REAL
|
Default |
0.0d0
|
Description |
Density of impurities, input in units of cm^-3 (cm^-2 in 2D-currently under development)
|
ii_eda
Type |
REAL
|
Default |
0.0d0
|
Description |
Ionization energy of the donor or accpetor impurity, for partial ionization calculations
|
kerread
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. read Kp and Km kernels from files .ker when solving the real-axis Eliashberg equations.
|
kerwrite
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. write Kp and Km kernels to files .ker when solving the real-axis Eliashberg equations.
|
kmaps
Type |
LOGICAL
|
Default |
.false.
|
Description |
Generate the map k+q –> k for folding the rotation matrix U(k+q). If .true., the program reads ‘prefix.kmap’ and ‘prefix.kgmap’ from file. If .false., they are calculated.
Note that for a restart with epwread =.true., kmaps also needs to be set to true (since the information to potentially calculate kgmaps is not generated in a restart run). However, the files “prefix.kmap” and “prefix.kgmap” themselves are actually not used if epwread=.true. and hence need not actually be there.
|
lacon
Type |
LOGICAL
|
Default |
.false.
|
Description |
laniso
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the anisotropic Eliashberg equations on the imaginary-axis. To solve the equations,
*.ephmat, *.freq, *.egnv, and *.ikmap files should be provided. These files are described under ephwrite variable. |
lifc
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. uses the real-space inter-atomic force constant generated by q2r.x. The resulting file must be named “ifc.q2r”. The file has to be placed in the same directory as the dvscf files. In the case of SOC, the file must be named “ifc.q2r.xml” and be in xml format. See asr_typ for the type of acoustic sum rules that can be imposed.
|
limag
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the imaginary-axis Eliashberg equations.
|
lindabs
Type |
LOGICAL
|
Default |
.false.
|
Description |
liso
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the isotropic Eliashberg equations on the real- or imaginary-axis. To solve the equations provide either: (1) Eliashberg spectral function file using fila2f variable. (2)
*.ephmat, *.freq, *.egnv, and *.ikmap files. These files are described under ephwrite variable. |
lpade
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. Padé approximants to continue the imaginary-axis Eliashberg equations to real-axis. This works with limag =.true.
|
lphase
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then fix the gauge for the interpolated dynamical matrix and electronic Hamiltonian.
|
lpolar
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. enable the correct Wannier interpolation in the case of polar material.
|
lreal
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the Eliashberg equations directly on the real-axis. Only the isotropic case (liso =.true.) is implemented.
|
lscreen
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the el-ph matrix elements are screened by the RPA or TF dielectric function. See (scr_typ).
|
lunif
Type |
LOGICAL
|
Default |
.true.
|
Description |
If .true. a uniform frequency grid is defined between (wsfc,wscut) for solving the real-axis Eliashberg equations. Works only with lreal =.true.
|
lwfpt
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. enable Wannier function perturbation theory calculations. See Phys. Rev. X 11, 041053 (2021) for more information.
|
longrange
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. only the long-range part of the electron-phonon matrix elements are calculated. Works only with lpolar =.true.
|
lopt_w2b
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. use optimized version of Wannier-to-Bloch Fourier transformation for the electron-phonon coupling (see Eqs. 8 and 9 of SciPost Phys. 15, 062 (2023)). To be used only when the q points are sampled from a uniform mesh or a product of one-dimensional meshes.
|
loptabs
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. optical absorption spectra including phonon-assisted and direct transitions using quasi-degenerate perturbation theory.
|
len_mesh
Type |
INTEGER
|
Default |
1
|
Description |
Number of quasi-degenerate meshgrids for optical absorption spectra using quasi-degenerate perturbation theory.
|
max_memlt
Type |
REAL
|
Default |
2.85d0
|
Description |
Maximum memory that can be allocated per pool in [Gb].
|
meff
Type |
REAL
|
Default |
12.0
|
Description |
Density of state effective mass for electron-plasmon.
|
mob_maxiter
Type |
INTEGER
|
Default |
50
|
Description |
Maximum number of iteration during the IBTE.
|
mp_mesh_k
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true., fine electronic mesh is in the irr. wedge, else a uniform grid throughout the BZ is used.
|
mp_mesh_q
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true., fine phonon mesh is in the irr. wedge, else a uniform grid throughout the BZ is used. Not currently in use.
|
meshnum
Type |
INTEGER
|
Default |
1
|
Description |
Final meshgrid to be performed using quasi-degenerate perturbation theory, maximum value:ref:len_mesh - 1, used with start_mesh for restart calculations.
|
nbndsub
Type |
INTEGER
|
Default |
0
|
Description |
Number of wannier functions to utilize.
|
ncarrier
Type |
REAL
|
Default |
1.0d+13
|
Description |
If carrier = .true. then compute the intrinsic mobility with ncarrier concentration (in cm^-3). If ncarrier is positive it will compute the electron mobility and if it is negative it will compute the hole mobility. If int_mob is also .true. then it will compute both the electron and hole mobility, which is the recommended way to compute mobility.
|
nc
Type |
REAL
|
Default |
4.0d0
|
Description |
Number of carriers per unit cell that participate to the conduction in the Ziman’s resistivity formula. Typically this corresponds to the number of bands crossing the Fermi level. This can be a fractional number.
|
nel
Type |
REAL
|
Default |
0.01
|
Description |
Carrier concentration for electron-plasmon.
|
nest_fn
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the electronic nesting function.
|
ngaussw
Type |
INTEGER
|
Default |
1
|
Description |
Smearing type for FS average after Wannier interpolation
|
nk1, nk2, nk3
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the coarse electronic grid, corresponds to the nscf calculation and wfs in the outdir.
|
nkf1, nkf2, nqf3
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the fine electron grid, if filkf is not given.
|
nq1, nq2, nq3
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the coarse phonon grid, corresponds to the nqs list.
|
nqf1, nqf2, nqf3
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the fine phonon grid, if filqf is not given.
|
npade
Type |
INTEGER
|
Default |
90
|
Description |
Percentage of Matsubara points used in Padé continuation.
|
nqsmear
Type |
INTEGER
|
Default |
10
|
Description |
Number of different smearings used to calculate the a2f.
|
nqstep
Type |
REAL
|
Default |
500
|
Description |
Number of steps used to calculate the a2f
|
n_r
Type |
REAL
|
Default |
1.0
|
Description |
Refractive index used when lindabs = .true.
|
nsiter
Type |
INTEGER
|
Default |
40
|
Description |
Number of iteration for the self-consistency cycle when solving the real- or imaginary-axis Eliashberg equations.
|
nsmear
Type |
INTEGER
|
Default |
1
|
Description |
Number of different smearings used to calculate the phonon self-energy.
|
nstemp
Type |
INTEGER
|
Default |
1
|
Description |
Number of temperature points used for superconductivitiy, transport, indabs, etc.. If nstemp is left blank, or is equivalent to the number of entries in temps(:), then the temperatures provided in temps(:) are used. If nstemp>2 and only two temperatures are given in temps(:), then an evenly spaced temperature grid with steps between points given by (temps(2) - temps(1)) / (nstemp-1) is generated. This grid contains nstemp points. nstemp cannot be larger than 50.
|
nswi
Type |
INTEGER
|
Default |
0
|
Description |
nswc
Type |
INTEGER
|
Default |
0
|
Description |
nswfc
Type |
INTEGER
|
Default |
0
|
Description |
nq_init
Type |
INTEGER
|
Default |
-1
|
Description |
Phonon occupation for quasi-degenerate perturbation theory, -1 for Bose-Einstein, -2 for integer Bose-Einstein, -3 for Monte-Carlo method of integration.
|
muc
Type |
REAL
|
Default |
0.d0
|
Description |
Effective Coulomb potential used in the Eliashberg equations.
|
muchem
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the FBW Migdal-Eliashberg equations with variable chemical potential. Works only with fbw = .true.
|
nw
Type |
INTEGER
|
Default |
10
|
Description |
Number of bins for frequency scan in delta( e_k - e_k+q - w).
|
nw_specfun
Type |
INTEGER
|
Default |
100
|
Description |
Number of bins for frequency in electron spectral function.
|
omegamax
Type |
REAL
|
Default |
10
|
Description |
Photon energy maximum (in eV) when lindabs = .true.
|
omegamin
Type |
REAL
|
Default |
0
|
Description |
Photon energy minimum (in eV) when lindabs = .true.
|
omegastep
Type |
REAL
|
Default |
1
|
Description |
Steps in photon energy (in eV) when lindabs = .true.
|
outdir
Type |
CHARACTER
|
Default |
‘./’
|
Description |
Scratch directory.
|
phonselfen
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the phonon self-energy from the el-ph interaction.
|
plselfen
Type |
LOGICAL
|
Default |
.false.
|
Description |
positive_matsu
Type |
LOGICAL
|
Default |
.true.
|
Description |
If .true. the domain of Matsubara frequency is limited to positive.
|
prefix
Type |
CHARACTER
|
Default |
‘pwscf’
|
Description |
Prepended to input/output filenames. Must be the same used in the calculation of the wfs and phonons.
|
prtgkk
Type |
LOGICAL
|
Default |
.false.
|
Description |
Allows to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, i-band, j-band and modes.
Note: Average over degenerate i-band, j-band and modes is performed but not on degenerate k or q-points.
Warning: this produces huge text data in the main output file and considerably slows down the calculation.
Suggestion: Use only 1 k-point (like Gamma).
|
pwc
Type |
REAL
|
Default |
1.0
|
Description |
QD_bin
Type |
REAL
|
Default |
0.1
|
Description |
Size of many-body meshgrid for quasi-degenerate perturbation theory (in eV).
|
QD_min
Type |
REAL
|
Default |
0.0
|
Description |
Starting energy for quasi-degenerate perturbation theory (in eV).
|
rand_nq, rand_nk
Type |
INTEGER
|
Default |
1
|
Description |
number of random q,k-vectors on the fine mesh
|
rand_q, rand_k
Type |
LOGICAL
|
Default |
.false.
|
Description |
q/k-vectors on the fine mesh are generated randomly
|
restart
Type |
LOGICAL
|
Default |
.false.
|
Description |
Create a restart point every restart_step q-points from the fine grid during the interpolation stage.
|
restart_filq
Type |
CHARACTER
|
Default |
'' |
Description |
Input file to restart from an exisiting q-file. Use to merge different q-grid scattering rates.
|
restart_step
Type |
INTEGER
|
Default |
100
|
Description |
Frequency of restart points during the fine q-grid interpolation phase. This produces restart files called XXX.sigma_restart1
|
scr_typ
Type |
INTEGER
|
Default |
0
|
Description |
If 0 calculates the Lindhard screening, if 1 the Thomas-Fermi screening. Only relevant if lscreen = .true.
|
scatread
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the current scattering rate file is read from file.
|
scattering
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. computes scattering rates. See also scattering_serta for the type of scattering.
|
scattering_serta
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. computes scattering rates in the self-energy relaxation time approximation. See S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) for more information.
|
scattering_0rta
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then the scattering rates are calculated using 0th order relaxation time approximation.
|
scissor
Type |
REAL
|
Default |
0.0
|
Description |
Gives the value of the scissor shift of the gap (in eV).
|
selecqread
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then restart from the selecq.fmt file
|
smear_rpa
Type |
REAL
|
Default |
0.05d0
|
Description |
Smearing for the calculation of the Lindhard function (in eV). Only relevant if lscreen = .true.
|
specfun_el
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the electron spectral function from the e-ph interaction. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun.
|
specfun_ph
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the phonon spectral function from the e-ph interaction. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun.
|
specfun_pl
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate electron-plasmon spectral function. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun. See also nel, meff, epsiHEG.
|
system_2d
Type |
CHARACTER
|
Default |
‘no’
|
Description |
‘no’ then 3D bulk materials
‘gaussian’ then the long-range terms include dipoles only and the range separation function is approximated by a Gaussian following Ref. Phys. Rev. B 94, 085415 (2016)
‘dipole_sp’ then the long-range terms include dipoles following PRB 107, 155424 (2023)
‘quadrupole’ then the long-range terms include dipoles and quadrupoles terms following PRL 130, 166301 (2023) and requires the presence of a “quadrupole.fmt” file.
‘dipole_sh’ then the long-range terms include dipoles following [PRB 105, 115414 (2022)]
|
shortrange
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then computes the short-range part of the electron-phonon matrix elements. Works only with lpolar =.true.
|
start_mesh
Type |
INTEGER
|
Default |
1
|
Description |
Starting mesh for optical absorption for quasi-degenerate perturbation theory, used with meshnum for restart calculations.
|
temps
Type |
REAL(nstemp)
|
Default |
300.d0 Kelvin
|
Description |
Temperature values used in superconductivitiy, transport, indabs, etc. in kelvin unit. If no temps are provided, temps=300 and nstemp =1. If two temps are provided, with temps(1)<temps(2) and nstemp >2, then temps is transformed into an evenly spaced grid with nstemp points, including temps(1) and temps(2) as the minimum and maximum values, respectively [Ex)
nstemp = 5 temps = 300 500]. In this case, points are spaced according to (temps(2) - temps(1)) / (nstemp-1). Otherwise, temps is treated as a list, with the given temperatures used directly [Ex) temps = 17 20 30]. No more than 50 temperatures can be supplied in this way. |
tc_linear
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. linearized Eliashberg eqn. for superconducting transition temperature Tc will be solved.
|
tc_linear_solver
Type |
CHARACTER
|
Default |
‘power’
|
Description |
Algorithm to solve Tc eigenvalue problem. Possible algorithms are ‘power’, and ‘lapack’.
|
vme
Type |
CHARACTER
|
Default |
‘wannier’
|
Description |
if ‘dipole’ then computes the velocity as dipole+commutator = <psi_{mk} |p+i[V_{NL},r]| psi_{nk}>`. If ‘wannier’ then computes the velocity as dH_nmk/dk - i(e_nk-e_mk)A_nmk where A is the Berry connection. Note: Before v5.4, vme = .FALSE. was the velocity in the local approximation as <psi_mk|p|psi_nk>. Before v5.4, vme = .TRUE. was the same as ‘wannier’.
|
wannierize
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the Wannier functions using W90 library calls and write rotation matrix to file ‘filukk’. If .false., filukk is read from disk.
|
wepexst
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then prefix.epmatwe files are already on disk (don’t recalculate). This is a debugging parameter.
|
wmax
Type |
REAL
|
Default |
0.3d0
|
Description |
Max frequency in \(\delta( \epsilon_{\bf k} - \epsilon_{\bf{k}+\bf{q}} - \omega)\).
|
wmax_specfun
Type |
REAL
|
Default |
0.d0
|
Description |
The upper boundary for the frequency in the electron spectral function in [eV].
|
wmin
Type |
REAL
|
Default |
0.d0
|
Description |
Min frequency in \(\delta( \epsilon_{\bf k} - \epsilon_{\bf{k}+\bf{q}} - \omega)\).
|
wmin_specfun
Type |
REAL
|
Default |
0.d0
|
Description |
The lower boundary for the frequency in the electron spectral function in [eV].
|
wscut
Type |
REAL
|
Default |
1.d0
|
Description |
Upper limit over frequency integration/summation in the Eliashberg equations in [eV]. For limag =.true., wscut is ignored if the number of frequency points is given using variable nswi.
|
wsfc
Type |
REAL
|
Default |
0.5 * wscut
|
Description |
auto_projections
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then automatically generate initial projections for Wannier90. It requires scdm_proj =.true.
|
dis_froz_min, dis_froz_max
Type |
REAL
|
Default |
-1d3, -0.9d3
|
Description |
Window which includes frozen states for Wannier90. See wannier90 documentation.
|
dis_win_max
Type |
REAL
|
Default |
-1d3, 1d3
|
Description |
Maximum value of the outer window. See wannier90 documentation.
|
iprint
Type |
INTEGER
|
Default |
2
|
Description |
Verbosity level of Wannier90 code. See wannier90 documentation.
|
num_iter
Type |
INTEGER
|
Default |
200
|
Description |
Number of iterations passed to Wannier90 for minimization. See wannier90 documentation.
|
proj(:)
Type |
CHARACTER
|
Default |
'' |
Description |
Initial projections used in the Wannier90 calculation. Simple solution is
proj(1) = 'random'. See wannier90 documentation. |
reduce_unk
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then plot Wannier functions on reduced grids.
|
scdm_entanglement
Type |
CHARACTER
|
Default |
‘isolated’
|
Description |
Disentanglement type in the SCDM algorithm.
|
scdm_mu
Type |
REAL
|
Default |
0.d0
|
Description |
Parameter for Wannier functions via SCDM algorithm.
|
scdm_proj
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then calculate MLWFs without an initial guess via the SCDM algorithm.
|
scdm_sigma
Type |
REAL
|
Default |
1.d0
|
Description |
Parameter for Wannier functions via SCDM algorithm.
|
wannier_plot
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then plot Wannier functions.
|
wannier_plot_list
Type |
CHARACTER
|
Default |
'' |
Description |
Field read for parsing Wannier function list.
|
wannier_plot_radius
Type |
REAL
|
Default |
3.5d0
|
Description |
Cut-off radius for plotting Wannier functions.
|
wannier_plot_scale
Type |
REAL
|
Default |
1.0d0
|
Description |
Scaling parameter for cube files.
|
wannier_plot_supercell
Type |
INTEGER(3)
|
Default |
(/5,5,5/)
|
Description |
Size of supercell for plotting Wannier functions
|
wdata(:)
Type |
CHARACTER
|
Default |
'' |
Description |
Any extra inforumation to be used in the Wannier90 calculation should be included here. These characters will be written to the ‘prefix.win’ file. For example to plot the first Wannier function in xcrysden format:
—————————————————–
wdata(1) = 'wannier_plot = true'wdata(2) = 'wannier_plot_list : 1'—————————————————–
See wannier90 documentation.
|
plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. polaron calculations are activated.
|
type_plrn
Type |
INTEGER
|
Default |
-1
|
Description |
Polaron type, -1 for electron polaron and 1 for hole polaron.
|
init_plrn
Type |
INTEGER
|
Default |
1
|
Description |
Method to initialize the polaron wavefunction in the self-consistent loop. 1 for Gaussian wave function initialization (see init_sigma_plrn). 6 for fixed atomic displacement configuration \(\{\Delta \tau_{\kappa\alpha p}\}\) initialization (see init_ntau_plrn).
|
init_sigma_plrn
Type |
REAL
|
Default |
4.6
|
Description |
Width (in bohr) of Gaussian initialization wave function, \(A_{n\mathbf{k}} = \exp(-\sigma_p|\mathbf{k}-\mathbf{k}_0|)\), where \(\mathbf{k}_0\) is given by init_k0_plrn.
|
init_k0_plrn
Type |
REAL, DIMENSION(3)
|
Default |
\(\mathbf{k}_{\mathrm{CBM/VBM}}\)
|
Description |
\(\mathbf{k}\)-point (in crystal coordinates) in which the initialization Gaussian wave packet is centered.
|
init_ntau_plrn
Type |
INTEGER
|
Default |
1
|
Description |
Number of atomic displacements configurations to be considered if init_plrn =6. If init_ntau_plrn=1, the displacements are read from the dtau_disp.plrn file. If init_ntau_plrn=N>1, the displacements are read from the dtau_disp.plrn_i, where i=1, …, N, files.
|
conv_thr_plrn
Type |
REAL
|
Default |
1.0d-5
|
Description |
The converge threshold in the ab initio polaron equations (in bohr). The self-consistency is achieved when \(\max|\Delta \tau^{\mathrm{save}}_{\kappa\alpha p} - \Delta \tau_{\kappa\alpha p}| < \varepsilon_\mathrm{scf}\).
|
niter_plrn
Type |
INTEGER
|
Default |
50
|
Description |
The maximum number of iterations in the self-consistent loop in the ab initio polaron equations.
|
ethrdg_plrn
Type |
REAL
|
Default |
1.0d-6
|
Description |
Converge threshold (in Ry) in the diagonalization of the effective polaron Hamiltonian.
|
adapt_ethrdg_plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the adaptive diagonalization threshold for the effective polaron Hamiltonian is activated.
|
init_ethrdg_plrn
Type |
REAL
|
Default |
1.0d-2
|
Description |
Initial coarse threshold (in Ry) to be considered in the diagonalization of the effective polaron Hamiltonian.
|
nethrdg_plrn
Type |
INTEGER
|
Default |
11
|
Description |
Number of adaptive diagonalization thresholds to be considered, in logarithmic steps, until reaching final ethrdg_plrn.
|
io_lvl_plrn
Type |
INTEGER
|
Default |
0
|
Description |
I/O level of polaron calculations. If io_lvl_plrn=1, write/read electron-phonon matrix elements to file. If io_lvl_plrn=0, keep them in memory.
|
restart_plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. self-consistent solution of polaron equations is skipped and post-processing calculations are activated.
|
interp_Bqu_plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. \(B_{\mathbf{q}\nu}\) is interpolated into the fine q-grid or path.
|
interp_Ank_plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. \(A_{n\mathbf{k}}\) is interpolated into the fine k-grid or path.
|
cal_psir_plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the real-space polaron wavefunction \(\Psi(\mathbf{r})\) is calculated (see step_wf_grid_plrn). Output file is written in .xsf format (psir_plrn.xsf).
|
step_wf_grid_plrn
Type |
INTEGER
|
Default |
1
|
Description |
Write \(\Psi(\mathbf{r})\) only in every step_wf_grid_plrn grid point of the original grid, given by the Wannier function .cube files.
|
scell_mat_plrn
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the non-diagonal supercell calculation is activated for polarons.
|
scell_mat
Type |
INTEGER, DIMENSION(3, 3)
|
Default |
(/ (/1, 0, 0/), (/0, 1, 0/), (/0, 0, 1/) /)
|
Description |
Transformation matrix \(S\) from the unit cell to the (in general non-diagonal) supercell. \(\vec{a}_{s} = S \vec{a}_p\), where \(\vec{a}_{s}\) and \(\vec{a}_{p}\) indicate supercell and the unit cell lattice vectors, respectively.
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ZG.x and disca.x input flags are provided in this link.